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Chemical structure of Emedastine (fumarate)

GC43598

Emedastine (fumarate)

Also known as bis((E)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole

Emedastine (fumarate) is an orally active, selective and high affinity histamine H1 receptor antagonist with a Ki value of 1·3 nM

ChemicalCAS87233-62-3MW534.6FormulaC17H26N4O•2C4H4O4
CAS number
87233-62-3
Molecular weight
534.6
Formula
C17H26N4O•2C4H4O4
Solubility
DMSO： Slightly Soluble,Methanol： Slightly Soluble
InChIKey
FWLKKPKZQYVAFR-LVEZLNDCSA-N
Catalogue number
GC43598
Brand
GLPBIO
Computed properties PubChem CID 5282485 · TPSA 183 Ų · H-bond donors 4 · H-bond acceptors 12
TPSA
183 Ų
H-bond donors
4
H-bond acceptors
12
Rotatable bonds
9
Heavy atoms
38

SMILES CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Computed descriptors from PubChem (CID 5282485), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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